5-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 848519
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(nc(on1)CN1CC2(CN(C(=O)CC2)C2CCCC2)CCC1)C(=O)N
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C18H27N5O3/c19-16(25)17-20-14(26-21-17)10-22-9-3-7-18(11-22)8-6-15(24)23(12-18)13-4-1-2-5-13/h13H,1-12H2,(H2,19,25)
• InChIKey: JLCLWBXGCVZRDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2028436
• LogD (pH = 7.4): 0.7157749
• Log P: 0.7582372
• 摩尔折射率: 96.7044 cm^3
• 极化性: 36.535393 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.64
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4